1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; (4-methylphenyl) sulfate

Systemtic Name: 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; (4-methylphenyl) sulfate Openeye Name: 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; p-tolyl sulfate CAS Name: 1-methyl-2-(methylthio)-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; (4-methylphenyl) sulfate IUPAC Name: 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; (4-methylphenyl) sulfate Traditional Name: 1-methyl-2-(methylthio)-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; p-tolyl sulfate Formula: C19H25N3O6S3 MolecularWeight: 487.6133

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Descriptors Computed from Structure

Canonical SMILES:

CCCNS(=O)(=O)C1=CC2=C(C=C1)[N+](=C(N2)SC)C.CC1=CC=C(C=C1)OS(=O)(=O)[O-]

Isomeric SMILES

CCCNS(=O)(=O)C1=CC2=C(C=C1)[N+](=C(N2)SC)C.CC1=CC=C(C=C1)OS(=O)(=O)[O-]

InChI

InChI=1S/C12H17N3O2S2.C7H8O4S/c1-4-7-13-19(16,17)9-5-6-11-10(8-9)14-12(18-3)15(11)2;1-6-2-4-7(5-3-6)11-12(8,9)10/h5-6,8,13H,4,7H2,1-3H3;2-5H,1H3,(H,8,9,10)